material

RbI
ID:

mp-22903
DOI:

10.17188/1199069

Tags: Rubidium iodide

Material Details

Final Magnetic Moment
0.000 μB

Calculated total magnetic moment for the unit cell within the magnetic ordering provided (see below). Typically accurate to the second digit.
Magnetic Ordering
NM
Formation Energy / Atom
-1.506 eV

Calculated formation energy from the elements normalized to per atom in the unit cell.

Energy Above Hull / Atom
0.000 eV

The energy of decomposition of this material into the set of most stable materials at this chemical composition, in eV/atom. Stability is tested against all potential chemical combinations that result in the material's composition. For example, a Co2O3 structure would be tested for decomposition against other Co2O3 structures, against Co and O2 mixtures, and against CoO and O2 mixtures.

Density
3.36 g/cm3

The calculated bulk crystalline density, typically underestimated due calculated cell volumes overestimated on average by 3% (+/- 6%)

Decomposes To
Stable
Band Gap
3.954 eV

In general, band gaps computed with common exchange-correlation functionals such as the LDA and GGA are severely underestimated. Typically the disagreement is reported to be ~50% in the literature. Some internal testing by the Materials Project supports these statements; typically, we find that band gaps are underestimated by ~40%. We additionally find that several known insulators are predicted to be metallic.

Space Group

Hermann Mauguin
Fm3m [225]
Hall
-F 4 2 3
Point Group
m3m
Crystal System
cubic

Electronic Structure

Topological data for ICSD ID 22168 from Topological Materials Database
Topological Classification
trivial*
Subclassification
LCEBR†
* trivial insulator or metal
† Linear Combination of Elementary Band Representations

Band Structure and Density of States

Warning! Semi-local DFT tends to severely underestimate bandgaps. Please see the wiki for more info.

Vibrational Properties

Reference for phonon calculations and visualization: Visualize with phononwebsite

Phonon dispersion

Density of States
Warning! These calculations were performed using a PBEsol exchange correlation functional in the framework of DFPT using the Abinit code. Please see the wiki for more info.

X-Ray Diffraction

    Select radiation source:
  • Cu
  • Ag
  • Mo
  • Fe

Calculated powder diffraction pattern; note that peak spacings may be affected due to inaccuracies in calculated cell volume, which is typically overestimated on average by 3% (+/- 6%)

X-Ray Absorption Spectra

FEFF XANES

Select an element to display a spectrum averaged over all sites of that element in the structure.

Apply Gaussian smoothing:

0 eV
3 eV
FWHM: 0 eV

Download spectra for every symmetrically equivalent absorption site in the structure.

Download FEFF Input parameters.

Warning: These results are intended to be semi-quantitative in that corrections, such as edge shifts and Debye-Waller damping, have not been included.

Substrates

Reference for minimal coincident interface area (MCIA) and elastic energy:
substrate orientation:
substrate material substrate orientation film orientation elastic energy [meV] MCIA† [Å2]
ZnO (mp-2133) <0 0 1> <1 1 1> 0.002 291.3
Ag (mp-124) <1 0 0> <1 0 0> 0.002 224.3
TiO2 (mp-2657) <0 0 1> <1 0 0> 0.002 280.3
SrTiO3 (mp-4651) <0 0 1> <1 0 0> 0.005 280.3
ZnO (mp-2133) <1 0 0> <1 0 0> 0.006 280.3
YAlO3 (mp-3792) <1 1 0> <1 0 0> 0.008 56.1
Bi2Se3 (mp-541837) <0 0 1> <1 1 1> 0.011 291.3
SiO2 (mp-6930) <1 0 1> <1 1 0> 0.012 317.2
Cu (mp-30) <1 1 0> <1 1 0> 0.014 317.2
Mg (mp-153) <1 0 0> <1 0 0> 0.014 168.2
TiO2 (mp-2657) <1 0 0> <1 1 0> 0.015 317.2
Au (mp-81) <1 0 0> <1 0 0> 0.015 224.3
ZrO2 (mp-2858) <1 0 -1> <1 1 1> 0.017 291.3
SiO2 (mp-6930) <1 1 1> <1 1 0> 0.018 158.6
Cu (mp-30) <1 1 1> <1 1 1> 0.020 291.3
Al (mp-134) <1 0 0> <1 0 0> 0.024 280.3
LiF (mp-1138) <1 0 0> <1 0 0> 0.025 280.3
GaN (mp-804) <1 0 0> <1 0 0> 0.026 168.2
C (mp-66) <1 1 1> <1 1 1> 0.027 291.3
Ni (mp-23) <1 1 0> <1 1 0> 0.028 158.6
Ni (mp-23) <1 0 0> <1 0 0> 0.031 112.1
CaCO3 (mp-3953) <0 0 1> <1 1 1> 0.032 291.3
InP (mp-20351) <1 0 0> <1 0 0> 0.032 280.3
Ge3(BiO3)4 (mp-23560) <1 1 0> <1 1 0> 0.035 158.6
YAlO3 (mp-3792) <0 1 1> <1 1 1> 0.037 97.1
KP(HO2)2 (mp-23959) <0 0 1> <1 0 0> 0.039 224.3
Ge3(BiO3)4 (mp-23560) <1 0 0> <1 0 0> 0.040 112.1
KTaO3 (mp-3614) <1 0 0> <1 0 0> 0.044 280.3
CdWO4 (mp-19387) <1 0 1> <1 0 0> 0.052 224.3
Ni (mp-23) <1 1 1> <1 1 0> 0.054 317.2
YAlO3 (mp-3792) <0 1 0> <1 1 0> 0.057 79.3
ZrO2 (mp-2858) <0 0 1> <1 0 0> 0.057 56.1
LaF3 (mp-905) <1 1 0> <1 0 0> 0.059 280.3
GaN (mp-804) <1 1 0> <1 1 0> 0.060 237.9
LiAlO2 (mp-3427) <1 1 0> <1 1 0> 0.062 237.9
MgF2 (mp-1249) <0 0 1> <1 0 0> 0.063 112.1
LiGaO2 (mp-5854) <1 1 0> <1 1 0> 0.065 237.9
LiTaO3 (mp-3666) <1 0 0> <1 1 1> 0.070 291.3
InSb (mp-20012) <1 0 0> <1 0 0> 0.074 224.3
YAlO3 (mp-3792) <1 0 0> <1 1 0> 0.076 79.3
ZnO (mp-2133) <1 1 0> <1 1 0> 0.078 237.9
ZrO2 (mp-2858) <1 0 0> <1 1 1> 0.079 291.3
LiTaO3 (mp-3666) <0 0 1> <1 0 0> 0.082 280.3
CdTe (mp-406) <1 0 0> <1 0 0> 0.084 224.3
MgO (mp-1265) <1 1 1> <1 0 0> 0.087 280.3
KP(HO2)2 (mp-23959) <1 0 0> <1 0 0> 0.088 112.1
AlN (mp-661) <0 0 1> <1 0 0> 0.089 168.2
GaTe (mp-542812) <1 0 0> <1 0 0> 0.089 224.3
NdGaO3 (mp-3196) <0 0 1> <1 0 0> 0.090 280.3
InAs (mp-20305) <1 1 0> <1 1 0> 0.090 158.6
Up to 50 entries displayed.
†minimal coincident interface area.

Elasticity

Reference for tensor and properties:
Visualize with ELATE
Stiffness Tensor Cij (GPa)
21 4 4 0 0 0
4 21 4 0 0 0
4 4 21 0 0 0
0 0 0 3 0 0
0 0 0 0 3 0
0 0 0 0 0 3
Compliance Tensor Sij (10-12Pa-1)
50.6 -8 -8 0 0 0
-8 50.6 -8 0 0 0
-8 -8 50.6 0 0 0
0 0 0 334.1 0 0
0 0 0 0 334.1 0
0 0 0 0 0 334.1
Shear Modulus GV
5 GPa
Bulk Modulus KV
10 GPa
Shear Modulus GR
4 GPa
Bulk Modulus KR
10 GPa
Shear Modulus GVRH
5 GPa
Bulk Modulus KVRH
10 GPa
Elastic Anisotropy
1.44
Poisson's Ratio
0.29

Dielectric Properties

Reference for tensor and properties: Methodology
Dielectric Tensor εij∞ (electronic contribution)
2.71 0.00 -0.00
0.00 2.71 -0.00
-0.00 -0.00 2.71
Dielectric Tensor εij (total)
5.69 0.00 -0.00
0.00 5.69 -0.00
-0.00 -0.00 5.69
Polycrystalline dielectric constant εpoly∞
(electronic contribution)
2.71
Polycrystalline dielectric constant εpoly
(total)
5.69
Refractive Index n
1.65
Potentially ferroelectric?
Unknown

Equations of State

Reference:
Equation E0 (eV) V0 (Å3) B C
mie_gruneisen -2.759 52.627 0.524 7.700
pack_evans_james -2.759 52.631 0.058 3.904
vinet -2.759 52.586 0.536 5.988
tait -2.759 52.588 0.059 6.066
birch_euler -2.759 52.616 0.066 0.927
pourier_tarantola -2.760 52.573 0.010 2.946
birch_lagrange -2.761 52.625 0.039 6.461
murnaghan -2.758 52.694 0.056 3.748
Equations reference

Similar Structures beta feature

Explanation of dissimilarity measure: Documentation.
material dissimilarity Ehull # of elements
Sr4SO3 (mp-1079788) 0.0000 0.200 3
BaSr3O4 (mp-984729) 0.0000 0.044 3
ScH4Pd3 (mp-981386) 0.0000 0.039 3
Sr3CdO4 (mp-981103) 0.0000 0.019 3
SrCa3O4 (mp-978844) 0.0000 0.040 3
YP (mp-994) 0.0000 0.000 2
YSe (mp-2637) 0.0000 0.000 2
TaC (mp-1086) 0.0000 0.000 2
SmSe (mp-1447) 0.0000 0.000 2
NbO (mp-2692) 0.0000 0.787 2
Sc (mp-1008681) 0.0000 0.719 1
Ca (mp-10683) 0.0000 0.393 1
C (mp-998866) 0.0000 2.763 1
Sb (mp-133) 0.0000 0.051 1
Na (mp-1093989) 0.0000 1.074 1
Up to 5 similar elemental, binary, ternary, quaternary, etc. structures displayed (dissimilarity threshold 0.75). Ehull: energy above hull per atom [eV].

Calculation Summary

Elasticity

Methodology

Structure Optimization

Run Type
GGA
Energy Cutoff
520 eV
# of K-points
None
U Values
--
Pseudopotentials
VASP PAW: Rb_sv I
Final Energy/Atom
-2.7586 eV
Corrected Energy
-5.8962 eV
Uncorrected energy = -5.5172 eV Composition-based energy adjustment (-0.379 eV/atom x 1.0 atoms) = -0.3790 eV Corrected energy = -5.8962 eV

Detailed input parameters and outputs for all calculations

Show JSON History Show BibTex Citation Download BibTex Citation
ICSD IDs
  • 53831
  • 61536
  • 22168
  • 44287
  • 53846
Submitted by
User remarks:
  • Rubidium iodide

Displaying lattice parameters for primitive cell; note that calculated cell volumes are typically overestimated on average by 3% (+/- 6%). Note the primitive cell may appear less symmetric than the conventional cell representation (see "Structure Type" selector below the 3d structure)